OBELiX: An Experimental Ionic Conductivity Dataset

OBELiX (Open solid Battery Electrolytes with Li: an eXperimental dataset) is a dataset of 599 synthesized solid electrolyte materials and their experimentally measured room temperature ionic conductivity along with descriptors of their space group, lattice parameters, and chemical composition. It contains full crystallographic description in the form of CIF files for 321 entries.

A full description an analysis can be found in our paper. The dataset is also available on Kaggle.

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Python API

Installation

pip install obelix-data

Examples

Print the composition and ionic conductivity of the first entry

from obelix import OBELiX

ob = OBELiX()

print(f"The ionic conductivity of {ob[0]['Reduced Composition']} is {ob[0]['Ionic conductivity (S cm-1)']}")

Print all the labels and IDs:

print("Column labels:", ob.labels)
print("Entry IDs:", ob.entries)

Use the entry ID to get information about it

print(f"The ID of the first entry is {ob.entries[0]}")

print(f"The ionic conductivity of {ob['jqc']['Reduced Composition']} is {ob['jqc']['Ionic conductivity (S cm-1)']}")

Plot the distribution of ionic conductivities in the train set:

import numpy as np
import matplotlib.pyplot as plt

np.log10(ob.train_dataset.dataframe["Ionic conductivity (S cm-1)"]).plot.hist()
plt.show()

Print the entries in the test dataset that have a CIF file:

print(ob.test_dataset.with_cifs().entries)

Round partial occupancies of all CIF files and save them in a folder named np_cifs

from pathlib import Path

output_path = "np_cifs"
output_path.mkdir(exist_ok=True)

for entry in ob.round_partial().with_cifs():
    entry["structure"].to(output_path+entry["ID"]+".cif")

Labels and Features

Citation

If you use OBELiX, please cite our paper

@article{therrien2025obelix,
  title   = {OBELiX: A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes},
  author  = {Félix Therrien and Jamal Abou Haibeh and Divya Sharma and Rhiannon Hendley and Alex Hernández-García and Sun Sun and Alain Tchagang and Jiang Su and Samuel Huberman and Yoshua Bengio and Hongyu Guo and Homin Shin},
  year    = {2025},
  journal = {arXiv preprint arXiv: 2502.14234}
}